12FF

KRAS G12V in complex with GDP and a macrocyclic inhibitor (Compound 20).

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	33.418, 40.037, 122.427
Unit cell angles	95.72, 94.66, 102.43

Refinement procedure

Resolution	38.330 - 2.100
R-factor	0.2425
Rwork	0.241
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.567	1.700
High resolution limit [Å]	1.671	1.671
Rmerge	0.143	1.470
Rmeas	0.202	2.079
Rpim	0.143	1.470
Number of reflections	53921	847
<I/σ(I)>	2.9	0.4
Completeness [%]	76.0	24
Redundancy	1.9	1.9
CC(1/2)	0.992	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	25% PEG 4K, 0.2 M CaCl2, 0.1 M Tris pH 8.5